============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 10.978 -6.147 -0.420 -99.200 -91.000 HIS 6 0.900 19.851 -2.266 -1.196 -99.200 -91.000 TYR 10 0.840 23.726 4.049 9.432 -99.200 -91.000 HIS 13 0.900 30.186 1.585 9.182 -99.200 -91.000 HIS 14 0.900 25.541 3.547 2.727 -99.200 -91.000 PHE 19 1.000 31.659 12.625 -0.817 -99.200 -91.000 PHE 20 1.000 38.808 5.400 -0.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA8 ASP 1 HA 0.03 -0.03 0.22 -0.75 4.63 4.10 1amlA8 ASP 1 HB2 0.04 -0.00 0.06 -0.04 2.71 2.77 1amlA8 ASP 1 HB3 0.06 -0.11 0.08 -0.04 2.70 2.69 1amlA8 ALA 2 H 0.16 0.07 0.08 -0.55 8.40 8.16 1amlA8 ALA 2 HA 0.10 0.09 0.45 -0.75 4.34 4.22 1amlA8 ALA 2 HB3 0.23 -0.02 0.05 -0.04 1.41 1.63 1amlA8 GLU 3 H 0.17 0.14 0.07 -0.55 8.60 8.43 1amlA8 GLU 3 HA 0.04 0.20 0.89 -0.75 4.29 4.66 1amlA8 GLU 3 HB2 0.05 -0.03 0.16 -0.04 2.09 2.23 1amlA8 GLU 3 HB3 0.02 -0.00 0.06 -0.04 1.99 2.03 1amlA8 GLU 3 HG2 0.02 0.09 -0.04 -0.04 2.34 2.36 1amlA8 GLU 3 HG3 0.03 0.04 -0.11 -0.04 2.34 2.26 1amlA8 PHE 4 H -0.19 0.09 -0.02 -0.55 8.34 7.67 1amlA8 PHE 4 HA -0.01 0.14 0.56 -0.75 4.62 4.55 1amlA8 PHE 4 HB2 0.01 0.01 0.02 -0.04 3.15 3.15 1amlA8 PHE 4 HB3 -0.00 0.08 -0.24 -0.04 3.06 2.85 1amlA8 PHE 4 HD2 0.01 -0.06 -0.32 -0.04 7.28 6.87 1amlA8 PHE 4 HE2 0.01 0.02 -0.05 -0.04 7.38 7.31 1amlA8 PHE 4 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 1amlA8 ARG 5 H -1.48 0.02 0.07 -0.55 8.46 6.52 1amlA8 ARG 5 HA -0.32 0.08 0.40 -0.75 4.34 3.75 1amlA8 ARG 5 HB2 -0.59 0.00 0.19 -0.04 1.90 1.46 1amlA8 ARG 5 HB3 -0.27 0.02 0.10 -0.04 1.80 1.61 1amlA8 ARG 5 HG2 -0.22 0.03 0.02 -0.04 1.67 1.46 1amlA8 ARG 5 HG3 -0.97 -0.03 0.02 -0.04 1.67 0.66 1amlA8 ARG 5 HD2 -0.74 -0.01 0.03 -0.04 3.22 2.46 1amlA8 ARG 5 HD3 -0.22 0.03 0.03 -0.04 3.22 3.01 1amlA8 HIS 6 H 0.04 0.36 0.43 -0.55 8.41 8.70 1amlA8 HIS 6 HA -0.06 0.10 0.87 -0.75 4.63 4.79 1amlA8 HIS 6 HB2 -0.01 0.13 -0.05 -0.04 3.26 3.29 1amlA8 HIS 6 HB3 0.00 0.02 -0.09 -0.04 3.20 3.09 1amlA8 HIS 6 HD2 0.03 0.03 -0.09 -0.04 6.97 6.89 1amlA8 HIS 6 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 1amlA8 ASP 7 H -0.39 0.02 0.10 -0.55 8.40 7.59 1amlA8 ASP 7 HA -0.05 0.27 0.88 -0.75 4.63 4.98 1amlA8 ASP 7 HB2 -0.15 -0.04 0.06 -0.04 2.71 2.54 1amlA8 ASP 7 HB3 -0.12 -0.05 -0.10 -0.04 2.70 2.40 1amlA8 SER 8 H -0.25 0.00 0.11 -0.55 8.46 7.79 1amlA8 SER 8 HA -0.05 -0.04 0.34 -0.75 4.49 3.99 1amlA8 SER 8 HB2 0.05 -0.06 -0.33 -0.04 3.95 3.57 1amlA8 SER 8 HB3 0.02 0.27 0.41 -0.04 3.93 4.59 1amlA8 GLY 9 H -0.42 -0.03 -0.07 -0.55 8.43 7.36 1amlA8 GLY 9 HA2 -0.22 -0.05 0.24 -0.51 4.01 3.47 1amlA8 GLY 9 HA3 -0.10 0.21 0.47 -0.51 4.01 4.08 1amlA8 TYR 10 H -0.60 0.04 0.03 -0.55 8.29 7.20 1amlA8 TYR 10 HA -0.12 0.23 0.69 -0.75 4.56 4.62 1amlA8 TYR 10 HB2 -0.11 0.03 0.08 -0.04 3.06 3.03 1amlA8 TYR 10 HB3 0.02 -0.05 0.15 -0.04 2.98 3.06 1amlA8 TYR 10 HD2 0.04 0.10 -0.05 -0.04 7.15 7.21 1amlA8 TYR 10 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 1amlA8 GLU 11 H -0.20 0.13 -0.01 -0.55 8.60 7.98 1amlA8 GLU 11 HA -0.21 0.25 0.51 -0.75 4.29 4.07 1amlA8 GLU 11 HB2 -0.98 -0.04 0.00 -0.04 2.09 1.04 1amlA8 GLU 11 HB3 -0.33 -0.08 0.21 -0.04 1.99 1.75 1amlA8 GLU 11 HG2 -0.30 0.27 0.07 -0.04 2.34 2.34 1amlA8 GLU 11 HG3 -0.95 -0.14 -0.74 -0.04 2.34 0.47 1amlA8 VAL 12 H -0.17 0.29 0.15 -0.55 8.24 7.96 1amlA8 VAL 12 HA -0.05 0.02 0.42 -0.75 4.13 3.77 1amlA8 VAL 12 HB -0.02 0.05 0.06 -0.04 2.12 2.16 1amlA8 VAL 12 HG13 -0.05 0.02 0.06 -0.04 0.97 0.96 1amlA8 VAL 12 HG23 -0.07 0.03 0.12 -0.04 0.95 0.99 1amlA8 HIS 13 H 0.05 0.04 -0.59 -0.55 8.41 7.37 1amlA8 HIS 13 HA 0.06 0.16 0.59 -0.75 4.63 4.69 1amlA8 HIS 13 HB2 0.16 -0.00 0.06 -0.04 3.26 3.45 1amlA8 HIS 13 HB3 0.41 -0.02 0.14 -0.04 3.20 3.69 1amlA8 HIS 13 HD2 0.06 0.00 0.01 -0.04 6.97 6.99 1amlA8 HIS 13 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 1amlA8 HIS 14 H 0.12 0.20 -0.58 -0.55 8.41 7.60 1amlA8 HIS 14 HA 0.13 0.13 0.56 -0.75 4.63 4.69 1amlA8 HIS 14 HB2 0.29 0.08 -0.19 -0.04 3.26 3.40 1amlA8 HIS 14 HB3 0.10 0.01 0.02 -0.04 3.20 3.29 1amlA8 HIS 14 HD2 0.08 0.06 -0.24 -0.04 6.97 6.83 1amlA8 HIS 14 HE1 0.01 0.06 0.06 -0.04 7.75 7.84 1amlA8 GLN 15 H 0.13 0.46 0.09 -0.55 8.47 8.60 1amlA8 GLN 15 HA 0.20 0.10 0.48 -0.75 4.36 4.39 1amlA8 GLN 15 HB2 -0.02 -0.00 0.04 -0.04 2.15 2.13 1amlA8 GLN 15 HB3 0.05 0.08 0.02 -0.04 2.02 2.13 1amlA8 GLN 15 HG2 0.01 0.01 -0.29 -0.04 2.40 2.09 1amlA8 GLN 15 HG3 -0.00 0.09 -0.11 -0.04 2.39 2.33 1amlA8 GLN 15 HE21 0.02 0.00 -0.41 -0.04 6.97 6.54 1amlA8 GLN 15 HE22 0.01 -0.10 -0.28 -0.04 7.69 7.28 1amlA8 LYS 16 H 0.00 0.19 0.04 -0.55 8.42 8.10 1amlA8 LYS 16 HA 0.02 0.08 0.32 -0.75 4.32 3.99 1amlA8 LYS 16 HB2 -0.06 0.07 0.09 -0.04 1.87 1.92 1amlA8 LYS 16 HB3 -0.04 0.05 0.04 -0.04 1.79 1.80 1amlA8 LYS 16 HG2 -0.07 -0.11 0.15 -0.04 1.46 1.40 1amlA8 LYS 16 HG3 -0.07 0.05 0.08 -0.04 1.46 1.48 1amlA8 LYS 16 HD2 -0.06 0.05 0.02 -0.04 1.69 1.66 1amlA8 LYS 16 HD3 -0.14 -0.03 -0.02 -0.04 1.68 1.45 1amlA8 LYS 16 HE2 -0.19 -0.00 -0.02 -0.04 2.99 2.75 1amlA8 LYS 16 HE3 -0.10 -0.03 0.03 -0.04 2.99 2.86 1amlA8 LEU 17 H 0.01 -0.02 -0.78 -0.55 8.37 7.04 1amlA8 LEU 17 HA -0.00 0.09 0.42 -0.75 4.35 4.11 1amlA8 LEU 17 HB2 -0.10 0.06 0.08 -0.04 1.64 1.64 1amlA8 LEU 17 HB3 -0.05 0.01 0.03 -0.04 1.64 1.59 1amlA8 LEU 17 HG -0.03 -0.17 -0.20 -0.04 1.64 1.20 1amlA8 LEU 17 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.81 1amlA8 LEU 17 HD23 -0.14 0.00 -0.15 -0.04 0.89 0.56 1amlA8 VAL 18 H 0.04 0.50 0.01 -0.55 8.24 8.24 1amlA8 VAL 18 HA 0.06 -0.02 0.38 -0.75 4.13 3.79 1amlA8 VAL 18 HB 0.19 0.11 0.32 -0.04 2.12 2.70 1amlA8 VAL 18 HG13 0.09 -0.01 -0.06 -0.04 0.97 0.95 1amlA8 VAL 18 HG23 0.08 -0.00 0.07 -0.04 0.95 1.06 1amlA8 PHE 19 H 0.35 0.38 0.02 -0.55 8.34 8.55 1amlA8 PHE 19 HA 0.03 -0.02 0.29 -0.75 4.62 4.17 1amlA8 PHE 19 HB2 0.06 0.16 0.04 -0.04 3.15 3.36 1amlA8 PHE 19 HB3 0.07 0.05 -0.09 -0.04 3.06 3.05 1amlA8 PHE 19 HD2 0.03 0.01 0.01 -0.04 7.28 7.29 1amlA8 PHE 19 HE2 0.02 0.01 -0.01 -0.04 7.38 7.35 1amlA8 PHE 19 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1amlA8 PHE 20 H 0.32 0.25 -0.94 -0.55 8.34 7.41 1amlA8 PHE 20 HA 0.06 0.01 0.43 -0.75 4.62 4.36 1amlA8 PHE 20 HB2 0.04 0.23 0.24 -0.04 3.15 3.61 1amlA8 PHE 20 HB3 0.02 -0.07 0.23 -0.04 3.06 3.20 1amlA8 PHE 20 HD2 0.02 -0.06 -0.04 -0.04 7.28 7.16 1amlA8 PHE 20 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.28 1amlA8 PHE 20 HZ 0.00 0.01 -0.03 -0.04 7.32 7.27 1amlA8 ALA 21 H 0.20 0.62 0.30 -0.55 8.40 8.97 1amlA8 ALA 21 HA 0.05 -0.18 0.43 -0.75 4.34 3.89 1amlA8 ALA 21 HB3 0.05 -0.01 0.13 -0.04 1.41 1.53 1amlA8 GLU 22 H -0.01 0.55 -0.37 -0.55 8.60 8.22 1amlA8 GLU 22 HA -0.07 -0.02 0.38 -0.75 4.29 3.83 1amlA8 GLU 22 HB2 -0.20 0.16 0.00 -0.04 2.09 2.01 1amlA8 GLU 22 HB3 -0.17 -0.01 -0.01 -0.04 1.99 1.75 1amlA8 GLU 22 HG2 -0.07 -0.01 -0.05 -0.04 2.34 2.18 1amlA8 GLU 22 HG3 -0.04 -0.02 -0.23 -0.04 2.34 2.00 1amlA8 ASP 23 H -0.11 0.56 -0.18 -0.55 8.40 8.12 1amlA8 ASP 23 HA -0.11 0.08 0.67 -0.75 4.63 4.52 1amlA8 ASP 23 HB2 -0.11 0.19 0.20 -0.04 2.71 2.94 1amlA8 ASP 23 HB3 -0.20 -0.05 0.16 -0.04 2.70 2.57 1amlA8 VAL 24 H -0.12 0.28 -0.71 -0.55 8.24 7.14 1amlA8 VAL 24 HA -0.19 0.14 0.77 -0.75 4.13 4.09 1amlA8 VAL 24 HB -0.06 0.18 0.33 -0.04 2.12 2.53 1amlA8 VAL 24 HG13 -0.01 -0.10 -0.06 -0.04 0.97 0.76 1amlA8 VAL 24 HG23 -0.24 -0.03 -0.22 -0.04 0.95 0.43 1amlA8 GLY 25 H -0.05 0.30 0.20 -0.55 8.43 8.34 1amlA8 GLY 25 HA2 -0.03 0.03 0.32 -0.51 4.01 3.82 1amlA8 GLY 25 HA3 -0.04 0.22 0.67 -0.51 4.01 4.35 1amlA8 SER 26 H -0.01 0.04 0.11 -0.55 8.46 8.05 1amlA8 SER 26 HA 0.01 -0.12 0.35 -0.75 4.49 3.97 1amlA8 SER 26 HB2 -0.00 0.02 -0.35 -0.04 3.95 3.58 1amlA8 SER 26 HB3 -0.00 0.06 0.30 -0.04 3.93 4.26 1amlA8 ASN 27 H 0.01 -0.03 -0.13 -0.55 8.53 7.83 1amlA8 ASN 27 HA -0.00 0.27 0.48 -0.75 4.76 4.75 1amlA8 ASN 27 HB2 -0.00 -0.09 0.02 -0.04 2.88 2.77 1amlA8 ASN 27 HB3 0.02 0.00 0.09 -0.04 2.79 2.86 1amlA8 ASN 27 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1amlA8 ASN 27 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.71 1amlA8 LYS 28 H 0.00 0.53 0.07 -0.55 8.42 8.48 1amlA8 LYS 28 HA 0.01 0.02 0.26 -0.75 4.32 3.86 1amlA8 LYS 28 HB2 0.01 -0.00 0.16 -0.04 1.87 1.99 1amlA8 LYS 28 HB3 0.01 -0.00 -0.02 -0.04 1.79 1.74 1amlA8 LYS 28 HG2 0.01 -0.10 -0.81 -0.04 1.46 0.52 1amlA8 LYS 28 HG3 0.02 0.12 -0.14 -0.04 1.46 1.41 1amlA8 LYS 28 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1amlA8 LYS 28 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1amlA8 LYS 28 HE2 0.01 -0.03 -0.13 -0.04 2.99 2.80 1amlA8 LYS 28 HE3 0.01 0.00 -0.08 -0.04 2.99 2.88 1amlA8 GLY 29 H 0.02 -0.14 -0.95 -0.55 8.43 6.81 1amlA8 GLY 29 HA2 0.02 -0.17 0.25 -0.51 4.01 3.60 1amlA8 GLY 29 HA3 0.02 0.21 0.62 -0.51 4.01 4.35 1amlA8 ALA 30 H 0.05 -0.09 0.07 -0.55 8.40 7.88 1amlA8 ALA 30 HA 0.06 0.36 0.83 -0.75 4.34 4.84 1amlA8 ALA 30 HB3 0.13 0.00 0.10 -0.04 1.41 1.60 1amlA8 ILE 31 H 0.11 0.10 0.16 -0.55 8.25 8.07 1amlA8 ILE 31 HA 0.03 0.21 0.56 -0.75 4.18 4.23 1amlA8 ILE 31 HB 0.06 0.02 0.02 -0.04 1.89 1.95 1amlA8 ILE 31 HG12 0.32 0.11 0.04 -0.04 1.49 1.92 1amlA8 ILE 31 HG13 0.29 -0.03 0.06 -0.04 1.21 1.48 1amlA8 ILE 31 HG23 0.00 0.03 0.08 -0.04 0.93 1.00 1amlA8 ILE 31 HD13 0.09 -0.02 0.10 -0.04 0.88 1.02 1amlA8 ILE 32 H 0.04 -0.02 -0.45 -0.55 8.25 7.27 1amlA8 ILE 32 HA 0.02 0.15 0.52 -0.75 4.18 4.11 1amlA8 ILE 32 HB 0.02 0.11 0.02 -0.04 1.89 2.00 1amlA8 ILE 32 HG12 0.02 0.02 -0.04 -0.04 1.49 1.45 1amlA8 ILE 32 HG13 0.02 -0.13 -0.16 -0.04 1.21 0.90 1amlA8 ILE 32 HG23 0.03 -0.04 0.01 -0.04 0.93 0.88 1amlA8 ILE 32 HD13 0.01 0.03 -0.41 -0.04 0.88 0.48 1amlA8 GLY 33 H 0.02 0.18 -0.39 -0.55 8.43 7.70 1amlA8 GLY 33 HA2 0.01 0.13 0.42 -0.51 4.01 4.06 1amlA8 GLY 33 HA3 0.01 0.14 0.27 -0.51 4.01 3.92 1amlA8 LEU 34 H 0.01 0.03 -1.07 -0.55 8.37 6.79 1amlA8 LEU 34 HA -0.00 0.18 0.86 -0.75 4.35 4.64 1amlA8 LEU 34 HB2 -0.02 0.02 0.09 -0.04 1.64 1.68 1amlA8 LEU 34 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.57 1amlA8 LEU 34 HG -0.01 0.08 -0.15 -0.04 1.64 1.53 1amlA8 LEU 34 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 1amlA8 LEU 34 HD23 -0.01 0.06 -0.15 -0.04 0.89 0.74 1amlA8 MET 35 H 0.01 0.42 0.08 -0.55 8.47 8.42 1amlA8 MET 35 HA 0.02 0.03 0.39 -0.75 4.52 4.21 1amlA8 MET 35 HB2 0.02 -0.01 0.13 -0.04 2.15 2.24 1amlA8 MET 35 HB3 0.01 0.05 0.21 -0.04 2.03 2.25 1amlA8 MET 35 HG2 0.01 0.13 0.17 -0.04 2.63 2.90 1amlA8 MET 35 HG3 0.02 0.06 -0.33 -0.04 2.56 2.26 1amlA8 MET 35 HE3 0.02 0.01 -0.04 -0.04 2.10 2.05 1amlA8 VAL 36 H 0.01 0.06 -0.88 -0.55 8.24 6.88 1amlA8 VAL 36 HA 0.01 0.12 0.46 -0.75 4.13 3.97 1amlA8 VAL 36 HB 0.01 -0.03 -0.16 -0.04 2.12 1.89 1amlA8 VAL 36 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 1amlA8 VAL 36 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.85 1amlA8 GLY 37 H 0.01 0.26 -0.79 -0.55 8.43 7.37 1amlA8 GLY 37 HA2 0.01 -0.05 0.27 -0.51 4.01 3.73 1amlA8 GLY 37 HA3 0.01 0.05 0.40 -0.51 4.01 3.95 1amlA8 GLY 38 H 0.01 0.10 -0.42 -0.55 8.43 7.58 1amlA8 GLY 38 HA2 0.00 0.06 0.45 -0.51 4.01 4.01 1amlA8 GLY 38 HA3 0.00 0.05 0.43 -0.51 4.01 3.97 1amlA8 VAL 39 H 0.00 0.27 0.15 -0.55 8.24 8.11 1amlA8 VAL 39 HA 0.00 0.15 0.46 -0.75 4.13 3.99 1amlA8 VAL 39 HB 0.01 -0.01 0.18 -0.04 2.12 2.25 1amlA8 VAL 39 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 1amlA8 VAL 39 HG23 0.01 -0.00 -0.00 -0.04 0.95 0.91 1amlA8 VAL 40 H 0.00 0.15 -0.10 -0.55 8.24 7.73 1amlA8 VAL 40 HA 0.00 0.22 0.38 -0.75 4.13 3.98 1amlA8 VAL 40 HB 0.00 -0.05 -0.07 -0.04 2.12 1.96 1amlA8 VAL 40 HG13 0.00 -0.00 0.02 -0.04 0.97 0.95 1amlA8 VAL 40 HG23 0.00 0.01 -0.21 -0.04 0.95 0.71